5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

C13H12Cl2N4S2 — CID 43740883

IUPAC5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1nc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)c(C)s1
InChIInChI=1S/C13H12Cl2N4S2/c1-5(10-6(2)20-7(3)17-10)16-11-8(14)4-9(15)12-13(11)19-21-18-12/h4-5,16H,1-3H3
InChIKeyADDJCGKICZQUJQ-UHFFFAOYSA-N
MW359.31 g/mol
LogP5.24
Rot. Bonds3

About 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740883) has the molecular formula C13H12Cl2N4S2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID43740883
Molecular FormulaC13H12Cl2N4S2
Molecular Weight359.31 g/mol
Exact Mass357.99
IUPAC Name5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCc1nc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)c(C)s1
InChIInChI=1S/C13H12Cl2N4S2/c1-5(10-6(2)20-7(3)17-10)16-11-8(14)4-9(15)12-13(11)19-21-18-12/h4-5,16H,1-3H3
InChIKeyADDJCGKICZQUJQ-UHFFFAOYSA-N
XLogP5.24
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 43740883) is 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is Cc1nc(C(C)Nc2c(Cl)cc(Cl)c3nsnc23)c(C)s1.
What is the InChIKey of 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ADDJCGKICZQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4S2/c1-5(10-6(2)20-7(3)17-10)16-11-8(14)4-9(15)12-13(11)19-21-18-12/h4-5,16H,1-3H3.
What are the key properties of 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 359.31 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).